“…Consequently, this study employs molecular modeling approaches including molecular docking, quantum mechanical calculations, and molecular dynamics (MD) simulations among others to investigate the potential of napthyridine derivatives to serve as inhibitors of the CrtM. …”
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“…In this study, we created a transition state model for VX hydrolysis (VX(ts)) in water using quantum mechanical/molecular mechanical simulations, and docked the transition state model to 22 experimentally characterized HuPON1 variants using AutoDock Vina. …”
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“…Alternatively, classification in terms of the chemical constitution of the ligand yields five unique classes of base:ligand pairs: base:base, base:amino acid, base:sugar, base:phosphate, and base:other. Further, quantum mechanical (QM) geometry optimizations revealed that 67 out of 80 pairs exhibit stable geometries and optimal deviations from their macromolecular crystal occurrences. …”
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“…In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. …”
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“…Force-field parameters were obtained from force-matching with different quantum mechanical levels of theory. The Replica Exchange Umbrella Sampling (REUS) approach was used with a cylindrical restraint to enhance the sampling of host–guest binding. …”
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“…We propose that the pronounced exciton absorption line should be seen as the sum of multiple, low oscillator strength transitions, rather than a single high oscillator strength one, a feat we assign to strong exciton center-of-mass localization. Within the quantum mechanical description of excitons, this 50-fold difference between both oscillator strengths corresponds to the ratio between the coherence area of the exciton’s center of mass and the total area, which yields a coherence area of a mere 6.1 nm(2). …”
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“…Inspired by the successful application of the embedded cluster reference interaction site model (EC-RISM), a combination of quantum–mechanical calculations with three-dimensional RISM theory to predict Gibbs energies of species in solution within the SAMPL6.1 (acidity constants, pK(a)) and SAMPL6.2 (octanol–water partition coefficients, log P) the methodology was applied to the recent SAMPL7 physical property challenge on aqueous pK(a) and octanol–water log P values. …”
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“…The effect of molecular polarity on the interaction between a boron nitride nanosheet (BNNS) and amino acids is investigated with quantum mechanical calculations by density functional theory (DFT), classical MD simulations, and well-tempered metadynamics simulations. …”
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“…Although rectifiers are normally based on semiconductor diodes, quantum mechanical non-reciprocal transport effects that enable a highly controllable rectification were recently discovered(1–9). …”
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“…In the future, this rate could be increased even further, the scheme could be extended to two atoms in a cavity(14,15) or several sources could be quantum mechanically coupled(16), to generate higher-dimensional cluster states(17). …”
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“…One is a Wigner function, familiar as a semiclassical density from quantum-mechanical time-dependent density-matrix methods. …”
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“…The potential energy barrier experienced by [Formula: see text] ions is determined from a quantum mechanical simulation study, Schrodinger equation is solved using MATLAB, and the computed eigenfunctions and eigenenergies are used in the entropic tunneling time formula to compute the time delay and charge accumulation rate during the tunneling of [Formula: see text] in G-quadruplex. …”
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“…High energy diffraction probes fundamental interactions, the vacuum, and quantum mechanically coherent matter waves at asymptotic energies. …”
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“…Correlations between the free particles carry information about the space-time extent of the emitting source, and are imprinted on the nal-state spectra due to a quantum-mechanical interference eect [18]. The correlation of two identical particles at small relative momentum, commonly known as intensity, or Hanbury Brown-Twiss (HBT), interferometry, is an eective tool to study the space-time structure of the emitting source in relativistic heavy-ion collisions [23]. …”
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“…Biomolecular interactions is one area of research that sits in every camp of resolution vs the time required, from the quantum mechanical level to in vivo studies. At an approximate midpoint, there is coarse-grained molecular dynamics, for which the Martini force fields have become the most widely used, fast enough to simulate the entire membrane of a mitochondrion though lacking atom-specific precision. …”
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“…Quantum mechanical tunneling of heavy‐atoms and vibrational excitation chemistry are unconventional and scarcely explored types of reactivity. …”
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“…The chemical reactivity of key compounds and standard drugs was explored by the computational quantum mechanical modelling method (DFT study). Results from GC-MS revealed 27 bioactives, and all obeyed Lipinski’s rules. …”
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“…Molecular dynamic simulations with the combined quantum mechanic/molecular mechanic potentials demonstrated that the blue form exists in two protonation states, anion and zwitterion, both sharing enolate tautomeric forms of the C=C–O(−) fragment. …”
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“…On the other hand, the B3LYP/6-311G** theoretical level of theory was used to optimize the quantum mechanical calculations of the geometrical characteristics and energy of the novel compounds 9a–h under study. …”
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“…Traditional methods for computationally predicting electron density data for such systems include quantum mechanical (QM) techniques, such as density functional theory. …”
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